69721
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0289   -0.1572    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.1243   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.3800   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.1539    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.7099   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.4128    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -1.4807   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    0.8310    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.9472    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    0.3975   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -0.6470    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -1.0647   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    1.0151    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -0.2418   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -1.4318   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    1.8944    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    2.2213   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -2.3645    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.8592   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.9637   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.4011    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.2477    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -1.8698    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -0.4016   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    1.0835   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -0.7795    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -1.0169    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530   -1.9098   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -1.4729    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389   -0.5175   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    1.6987    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    1.6008    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    0.6471    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69721

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
3 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 12 13 hydrophobe
6 1 2 3 4 9 10 rings
6 3 5 6 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001105900000002

>  <PUBCHEM_MMFF94_ENERGY>
37.3078

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411980295167997140
11769659 78 18342451569363511031
12251169 10 18343300392028644834
12897270 3 8286191721846373369
12932764 1 18041282071403200066
13296908 3 17632304436301039238
15219456 202 18334568036574362676
15310529 11 17704074005885101211
15775835 57 17894628128216577659
16945 1 17022907838967880370
200 152 18129929174564905415
20201158 50 18334574642181400786
20279233 1 17531241777082963538
21501502 16 18410579482788925664
230 275 13398632719058548694
23402539 116 18337095869762565839
2748010 2 17750223716895296661
29004967 10 18343300336447147678
3248919 1 18202278082969719685
369184 2 18409164402765510025
5084963 1 17894349981860613735
57812782 119 18187355558386502723
76465 3 18188192248260409114
81228 2 17168700817622183213

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.13
1.42
1.13
0.56
0
-0.1
0.56
0.79
-0.31
0
0.23
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.937

>  <PUBCHEM_SHAPE_VOLUME>
148.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
